LAMMPS (29 Mar 2019)
  using 1 OpenMP thread(s) per MPI task
# 2d micelle simulation

dimension	2

neighbor	0.3 bin
neigh_modify	delay 5

atom_style	bond

# Soft potential push-off

read_data	data.micelle
  orthogonal box = (0 0 -0.1) to (35.8569 35.8569 0.1)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  1200 atoms
  scanning bonds ...
  1 = max bonds/atom
  reading bonds ...
  300 bonds
  2 = max # of 1-2 neighbors
  1 = max # of 1-3 neighbors
  1 = max # of 1-4 neighbors
  2 = max # of special neighbors
  special bonds CPU = 0.000473022 secs
  read_data CPU = 0.0024147 secs
special_bonds	fene
  2 = max # of 1-2 neighbors
  2 = max # of special neighbors
  special bonds CPU = 0.00022316 secs

pair_style	soft 1.12246
pair_coeff	* * 0.0 1.12246

bond_style 	harmonic
bond_coeff	1 50.0 0.75

velocity	all create 0.45 2349852

variable	prefactor equal ramp(1.0,20.0)

fix		1 all nve
fix		2 all temp/rescale 100 0.45 0.45 0.02 1.0
fix		3 all adapt 1 pair soft a * * v_prefactor
fix		4 all enforce2d

thermo		50
run		500
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.42246
  ghost atom cutoff = 1.42246
  binsize = 0.71123, bins = 51 51 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair soft, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.799 | 3.799 | 3.799 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         0.45   0.40003481 2.2200223e-06   0.84966203   0.78952518 
      50   0.54981866   0.93548899  0.068440043    1.5532895    1.9232786 
     100         0.45   0.99659327  0.079228519    1.5254468    3.2135679 
     150   0.86965411   0.90456016   0.07493355    1.8484231    4.3821925 
     200         0.45      1.01454   0.10663502       1.5708    4.7598476 
     250   0.79636561   0.82567712   0.12105337    1.7424325    5.4983899 
     300         0.45   0.86475538   0.11819875    1.4325791    5.8554758 
     350   0.72135464   0.70693069   0.10912636    1.5368106    6.0388247 
     400         0.45   0.75067331   0.14165013    1.3419484    6.3840708 
     450   0.64839221   0.62402486   0.14173679    1.4136135    6.4791009 
     500         0.45   0.66669513   0.13695201    1.2532721     6.807146 
Loop time of 0.103162 on 1 procs for 500 steps with 1200 atoms

Performance: 2093802.885 tau/day, 4846.766 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.068308   | 0.068308   | 0.068308   |   0.0 | 66.21
Bond    | 0.004235   | 0.004235   | 0.004235   |   0.0 |  4.11
Neigh   | 0.014069   | 0.014069   | 0.014069   |   0.0 | 13.64
Comm    | 0.0019219  | 0.0019219  | 0.0019219  |   0.0 |  1.86
Output  | 0.00017262 | 0.00017262 | 0.00017262 |   0.0 |  0.17
Modify  | 0.011728   | 0.011728   | 0.011728   |   0.0 | 11.37
Other   |            | 0.002726   |            |       |  2.64

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    197 ave 197 max 197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    3094 ave 3094 max 3094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3094
Ave neighs/atom = 2.57833
Ave special neighs/atom = 0.5
Neighbor list builds = 52
Dangerous builds = 0

unfix		3

# Main run

pair_style	lj/cut 2.5

# solvent/head - full-size and long-range

pair_coeff	1 1 1.0 1.0 2.5
pair_coeff	2 2 1.0 1.0 2.5
pair_coeff	1 2 1.0 1.0 2.5

# tail/tail - size-averaged and long-range

pair_coeff	3 3 1.0 0.75 2.5
pair_coeff	4 4 1.0 0.50 2.5
pair_coeff	3 4 1.0 0.67 2.5

# solvent/tail - full-size and repulsive

pair_coeff	1 3 1.0 1.0 1.12246
pair_coeff	1 4 1.0 1.0 1.12246

# head/tail - size-averaged and repulsive

pair_coeff	2 3 1.0 0.88 1.12246
pair_coeff	2 4 1.0 0.75 1.12246

thermo		50

#dump		1 all atom 2000 dump.micelle

#dump		2 all image 2000 image.*.jpg type type zoom 1.6
#dump_modify	2 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

#dump		3 all movie 2000 movie.mpg type type zoom 1.6
#dump_modify	3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75

reset_timestep	0
group solvent   molecule 0
750 atoms in group solvent
group solute    subtract all solvent
450 atoms in group solute
unfix 1
unfix 2
unfix 4
fix		1 solvent nve
fix		2 solvent temp/rescale 100 0.45 0.45 0.02 1.0
fix		5 solute rigid molecule langevin 0.45 0.45 0.5 112211
150 rigid bodies with 450 atoms
fix		4 all enforce2d
run		500
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 26 26 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.274 | 5.274 | 5.274 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0   0.45318168   -1.3753652   0.13695201   -0.8705807     1.975423 
      50   0.77871641   -1.6955252   0.13695201  -0.92651507   0.64222539 
     100    0.5336062   -1.7124572   0.13695201   -1.1423948  -0.11959696 
     150   0.58789067   -1.7926109   0.13695201   -1.1784877    1.2592743 
     200   0.47864796   -1.8040298   0.13695201   -1.2785752    3.6739793 
     250   0.51124651   -1.8614797   0.13695201    -1.309566    2.5817722 
     300   0.45695639   -1.8708384   0.13695201   -1.3629901    3.0833794 
     350     0.477504   -1.8924359   0.13695201   -1.3679098   -5.1605926 
     400   0.45328205     -1.87754   0.13695201    -1.372674   -4.0355858 
     450   0.47465031   -1.9071924   0.13695201   -1.3849826    3.1949617 
     500   0.45533691   -1.9072316   0.13695201   -1.4006978   0.48079061 
Loop time of 0.178806 on 1 procs for 500 steps with 1200 atoms

Performance: 1208012.705 tau/day, 2796.326 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.086131   | 0.086131   | 0.086131   |   0.0 | 48.17
Bond    | 0.0042472  | 0.0042472  | 0.0042472  |   0.0 |  2.38
Neigh   | 0.021317   | 0.021317   | 0.021317   |   0.0 | 11.92
Comm    | 0.0025985  | 0.0025985  | 0.0025985  |   0.0 |  1.45
Output  | 0.000175   | 0.000175   | 0.000175   |   0.0 |  0.10
Modify  | 0.061408   | 0.061408   | 0.061408   |   0.0 | 34.34
Other   |            | 0.00293    |            |       |  1.64

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    416 ave 416 max 416 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    8769 ave 8769 max 8769 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8769
Ave neighs/atom = 7.3075
Ave special neighs/atom = 0.5
Neighbor list builds = 47
Dangerous builds = 2
unfix 2
unfix 4
unfix 5
fix		5 solute rigid/small molecule
  create bodies CPU = 0.00015378 secs
150 rigid bodies with 450 atoms
  1.30435 = max distance from body owner to body atom
fix		4 all enforce2d
run		500
Per MPI rank memory allocation (min/avg/max) = 8.64 | 8.64 | 8.64 Mbytes
Step Temp E_pair E_mol TotEng Press 
     500   0.45533691   -1.9072316   0.13695201   -1.4006978    2.4545793 
     550   0.45627282    -1.912409   0.13695201   -1.4051155    2.1845065 
     600   0.44734553   -1.8890695   0.13695201    -1.389022    2.3458965 
     650   0.46444648   -1.9042462   0.13695201   -1.3903185    2.1609319 
     700   0.47113236   -1.8977576   0.13695201   -1.3784032    2.2420351 
     750   0.48554548   -1.9253545   0.13695201   -1.3943015     2.143907 
     800   0.46350091   -1.8865749   0.13695201   -1.3734146     2.294431 
     850    0.4766104   -1.9094039   0.13695201   -1.3856031    2.2077157 
     900   0.48988467   -1.9051538   0.13695201   -1.3705787    2.0107056 
     950   0.48351943   -1.9162485   0.13695201   -1.3868399    2.1891332 
    1000   0.49033701   -1.9115165   0.13695201   -1.3765742    2.1508141 
Loop time of 0.166502 on 1 procs for 500 steps with 1200 atoms

Performance: 1297278.008 tau/day, 3002.958 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.085767   | 0.085767   | 0.085767   |   0.0 | 51.51
Bond    | 0.0042562  | 0.0042562  | 0.0042562  |   0.0 |  2.56
Neigh   | 0.018039   | 0.018039   | 0.018039   |   0.0 | 10.83
Comm    | 0.0024002  | 0.0024002  | 0.0024002  |   0.0 |  1.44
Output  | 0.00018239 | 0.00018239 | 0.00018239 |   0.0 |  0.11
Modify  | 0.052717   | 0.052717   | 0.052717   |   0.0 | 31.66
Other   |            | 0.003141   |            |       |  1.89

Nlocal:    1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    415 ave 415 max 415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    8743 ave 8743 max 8743 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 8743
Ave neighs/atom = 7.28583
Ave special neighs/atom = 0.5
Neighbor list builds = 40
Dangerous builds = 0
Total wall time: 0:00:00
